ethyl 2-(2-methylphenyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate;methane

C17H22N2O2S — CID 156715531

IUPACethyl 2-(2-methylphenyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate;methane
SMILESC.C.CCOC(=O)c1cc2sc(-c3ccccc3C)nc2[nH]1
InChIInChI=1S/C15H14N2O2S.2CH4/c1-3-19-15(18)11-8-12-13(16-11)17-14(20-12)10-7-5-4-6-9(10)2;;/h4-8,16H,3H2,1-2H3;2*1H4
InChIKeyAXNGXPBRMAYJKX-UHFFFAOYSA-N
MW318.44 g/mol
LogP5.05
Rot. Bonds3

About ethyl 2-(2-methylphenyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate;methane

ethyl 2-(2-methylphenyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate;methane (PubChem CID 156715531) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is ethyl 2-(2-methylphenyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate;methane.

Molecular Properties

Compound Nameethyl 2-(2-methylphenyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate;methane
PubChem CID156715531
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Nameethyl 2-(2-methylphenyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate;methane
SMILESC.C.CCOC(=O)c1cc2sc(-c3ccccc3C)nc2[nH]1
InChIInChI=1S/C15H14N2O2S.2CH4/c1-3-19-15(18)11-8-12-13(16-11)17-14(20-12)10-7-5-4-6-9(10)2;;/h4-8,16H,3H2,1-2H3;2*1H4
InChIKeyAXNGXPBRMAYJKX-UHFFFAOYSA-N
XLogP5.05
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.44
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methylphenyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate;methane?
The IUPAC name of ethyl 2-(2-methylphenyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate;methane (CID 156715531) is ethyl 2-(2-methylphenyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate;methane.
What is the SMILES notation for ethyl 2-(2-methylphenyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate;methane?
The canonical SMILES for ethyl 2-(2-methylphenyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate;methane is C.C.CCOC(=O)c1cc2sc(-c3ccccc3C)nc2[nH]1.
What is the InChIKey of ethyl 2-(2-methylphenyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate;methane?
The InChIKey is AXNGXPBRMAYJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S.2CH4/c1-3-19-15(18)11-8-12-13(16-11)17-14(20-12)10-7-5-4-6-9(10)2;;/h4-8,16H,3H2,1-2H3;2*1H4.
What are the key properties of ethyl 2-(2-methylphenyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate;methane?
ethyl 2-(2-methylphenyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate;methane has a molecular weight of 318.44 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methylphenyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate;methane is sourced from PubChem (CID 156715531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).